Second-order effects in the Hückel model of perturbed alternant hydrocarbons and their coincidence for specific one- and two-center perturbations

Explicit algebraic expressions are derived and analyzed for the second‐order corrections to the charge‐bond order (CBO) matrix of perturbed alternant hydrocarbons (PAHs) in terms of entire blocks of the common Hamiltonian matrix of parent AHs in the framework of the simple Hückel model. The derivati...

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Veröffentlicht in:	International journal of quantum chemistry 2006, Vol.106 (9), p.2145-2160
1. Verfasser:	Gineityte, V.
Format:	Artikel
Sprache:	eng
Schlagworte:	alternant conjugated hydrocarbons biphenyl charge-bond order matrix pyridine stabilization energy
Online-Zugang:	Volltext
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